Institute of Pharmacy, University of Innsbruck, Innrain 52c, A-6020 Innsbruck, Austria.
Expert Opin Drug Discov. 2006 Aug;1(3):261-7. doi: 10.1517/17460441.1.3.261.
This review highlights the concept of using pharmacophore models in modern drug research and reviews some important examples as well as success stories. This includes papers from both method-development and application areas. As indicated by the number of publications available, the pharmacophore approach has proven to be extremely useful not only in virtual screening and library design for efficient hit discovery, but also in the optimisation of lead compounds to clinical candidates. Recent studies focus on the use of parallel screening using pharmacophore models for bioactivity profiling and early stage risk assessment of potential side effects and toxicity, due to the interaction of drug candidates with antitargets.
本文重点介绍了基于药效团模型的药物研究的概念,并回顾了一些重要的实例和成功案例。这其中包括了方法开发和应用领域的论文。从发表的论文数量来看,药效团方法不仅在虚拟筛选和库设计方面具有高效发现新苗头化合物的潜力,而且在先导化合物的优化方面也具有极大的应用前景,使其可以成为有潜力的临床候选药物。最近的研究集中于使用药效团模型进行平行筛选,以进行生物活性谱分析,并在早期对候选药物与抗靶标相互作用导致的潜在副作用和毒性进行风险评估。